ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate

C20H28N4O3 — CID 29022675

IUPACethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cccn2-c2ncccn2)C1
InChIInChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyDFMZRDATZQOKLR-FQEVSTJZSA-N
MW372.47 g/mol
LogP2.45
Rot. Bonds8

About ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 29022675) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
PubChem CID29022675
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Nameethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(CCOC)CCCN(Cc2cccn2-c2ncccn2)C1
InChIInChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3/t20-/m0/s1
InChIKeyDFMZRDATZQOKLR-FQEVSTJZSA-N
XLogP2.45
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-3-(2-phenoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 26408612
ethyl 3-(2-methoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 45180720
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate
CID 42209711
ethyl 1-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45183792
ethyl (3S)-3-[(3-methoxyphenyl)methyl]-1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]piperidine-3-carboxylate
CID 25371111
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97122214
ethyl 1-[(4,5-dimethylfuran-2-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45208197
ethyl (3R)-3-(2-methoxyethyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 26329692
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45183806
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate (CID 29022675) is ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(CCOC)CCCN(Cc2cccn2-c2ncccn2)C1.
What is the InChIKey of ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is DFMZRDATZQOKLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-methoxyethyl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 29022675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).